Matches in SemOpenAlex for { <https://semopenalex.org/work/W4232860488> ?p ?o ?g. }
Showing items 1 to 54 of
54
with 100 items per page.
- W4232860488 endingPage "724" @default.
- W4232860488 startingPage "724" @default.
- W4232860488 abstract "Flavone and the flavylium ion have been studied at the Hartree–Fock, Møller–Plesset, and B3LYP hybrid density functional level to determine the structure and barriers to internal rotation. Both molecules have a high perpendicular barrier about the single bond connecting the phenyl ring with the benzpyrone and benzopyrylium ring, respectively. In contrast to biphenyl, both molecules have low coplanar barriers. B3LYP overestimates the perpendicular barrier heights compared to the other methods. The dependence of the population and orbital energies on the torsion has been investigated and the structures of both flavonoids have been compared with monohydroxy derivatives. Solvent effects on the barriers have been estimated by means of a reaction field model. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 76: 724–732, 2000" @default.
- W4232860488 created "2022-05-12" @default.
- W4232860488 creator A5054034117 @default.
- W4232860488 date "2000-01-01" @default.
- W4232860488 modified "2023-10-09" @default.
- W4232860488 title "Ab initio study of flavonoids" @default.
- W4232860488 doi "https://doi.org/10.1002/(sici)1097-461x(2000)76:6<724::aid-qua5>3.3.co;2-2" @default.
- W4232860488 hasPublicationYear "2000" @default.
- W4232860488 type Work @default.
- W4232860488 citedByCount "0" @default.
- W4232860488 crossrefType "journal-article" @default.
- W4232860488 hasAuthorship W4232860488A5054034117 @default.
- W4232860488 hasConcept C147597530 @default.
- W4232860488 hasConcept C178790620 @default.
- W4232860488 hasConcept C185592680 @default.
- W4232860488 hasConcept C199631012 @default.
- W4232860488 hasConcept C2524010 @default.
- W4232860488 hasConcept C2780378348 @default.
- W4232860488 hasConcept C2780591471 @default.
- W4232860488 hasConcept C2781442258 @default.
- W4232860488 hasConcept C32909587 @default.
- W4232860488 hasConcept C33923547 @default.
- W4232860488 hasConcept C41999313 @default.
- W4232860488 hasConceptScore W4232860488C147597530 @default.
- W4232860488 hasConceptScore W4232860488C178790620 @default.
- W4232860488 hasConceptScore W4232860488C185592680 @default.
- W4232860488 hasConceptScore W4232860488C199631012 @default.
- W4232860488 hasConceptScore W4232860488C2524010 @default.
- W4232860488 hasConceptScore W4232860488C2780378348 @default.
- W4232860488 hasConceptScore W4232860488C2780591471 @default.
- W4232860488 hasConceptScore W4232860488C2781442258 @default.
- W4232860488 hasConceptScore W4232860488C32909587 @default.
- W4232860488 hasConceptScore W4232860488C33923547 @default.
- W4232860488 hasConceptScore W4232860488C41999313 @default.
- W4232860488 hasIssue "6" @default.
- W4232860488 hasLocation W42328604881 @default.
- W4232860488 hasOpenAccess W4232860488 @default.
- W4232860488 hasPrimaryLocation W42328604881 @default.
- W4232860488 hasRelatedWork W1515057827 @default.
- W4232860488 hasRelatedWork W1549088135 @default.
- W4232860488 hasRelatedWork W1973473832 @default.
- W4232860488 hasRelatedWork W1974134914 @default.
- W4232860488 hasRelatedWork W2016887451 @default.
- W4232860488 hasRelatedWork W2023990089 @default.
- W4232860488 hasRelatedWork W2026415250 @default.
- W4232860488 hasRelatedWork W2037995699 @default.
- W4232860488 hasRelatedWork W2071894590 @default.
- W4232860488 hasRelatedWork W2145020648 @default.
- W4232860488 hasVolume "76" @default.
- W4232860488 isParatext "false" @default.
- W4232860488 isRetracted "false" @default.
- W4232860488 workType "article" @default.